Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ react_anti_B3LYP_631Gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.8702 -0.45418 0.16909 H 1.89026 -1.53091 0.16536 C 2.95624 0.21895 -0.14653 H 3.87296 -0.27455 -0.40775 H 2.97488 1.29341 -0.15382 C 0.54387 0.16975 0.5274 H 0.64951 1.24674 0.60256 H 0.21005 -0.19759 1.49283 C -0.54387 -0.16975 -0.5274 H -0.21005 0.19759 -1.49283 H -0.64951 -1.24674 -0.60256 C -1.8702 0.45418 -0.16909 H -1.89026 1.53091 -0.16536 C -2.95624 -0.21895 0.14653 H -2.97488 -1.29341 0.15382 H -3.87296 0.27455 0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.3161 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(3,4) 1.0734 estimate D2E/DX2 ! ! R5 R(3,5) 1.0746 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6797 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.5065 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.8058 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8675 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8227 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3095 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9612 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3445 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3445 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4122 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9726 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9612 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1899 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9897 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.1081 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 1.0921 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 174.2692 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 55.8156 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -64.2899 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -6.7722 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -125.2257 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 114.6688 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -58.9374 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 58.2398 estimate D2E/DX2 ! ! D13 D(1,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 62.8228 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2398 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.8228 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9374 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.8156 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2257 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.2692 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.7722 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870201 -0.454176 0.169087 2 1 0 1.890260 -1.530907 0.165356 3 6 0 2.956243 0.218949 -0.146530 4 1 0 3.872959 -0.274552 -0.407748 5 1 0 2.974882 1.293409 -0.153823 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.649511 1.246742 0.602559 8 1 0 0.210047 -0.197587 1.492832 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.210047 0.197587 -1.492832 11 1 0 -0.649511 -1.246742 -0.602559 12 6 0 -1.870201 0.454176 -0.169087 13 1 0 -1.890260 1.530907 -0.165356 14 6 0 -2.956243 -0.218949 0.146530 15 1 0 -2.974882 -1.293409 0.153823 16 1 0 -3.872959 0.274552 0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.316131 2.072581 0.000000 4 H 2.091900 2.416189 1.073380 0.000000 5 H 2.092521 3.042210 1.074646 1.824698 0.000000 6 C 1.508912 2.199104 2.505221 3.486361 2.763418 7 H 2.138014 3.073424 2.634105 3.704818 2.445740 8 H 2.138749 2.522508 3.225307 4.127354 3.546668 9 C 2.528584 2.873614 3.542168 4.419694 3.829101 10 H 2.741204 3.185681 3.440695 4.251031 3.624575 11 H 2.751825 2.668497 3.918887 4.629885 4.448590 12 C 3.863944 4.265380 4.832225 5.794125 4.917252 13 H 4.265380 4.876105 5.020974 6.044264 4.870948 14 C 4.832225 5.020974 5.935919 6.851884 6.128269 15 H 4.917252 4.870948 6.128269 6.945959 6.495072 16 H 5.794125 6.044264 6.851884 7.808059 6.945959 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156501 0.000000 10 H 2.156501 2.496043 3.040860 1.085559 0.000000 11 H 2.169656 3.058959 2.496043 1.084769 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138749 13 H 2.873614 2.668497 3.185681 2.199104 2.522508 14 C 3.542168 3.918887 3.440695 2.505221 3.225307 15 H 3.829101 4.448590 3.624575 2.763418 3.546668 16 H 4.419694 4.629885 4.251031 3.486361 4.127354 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072581 0.000000 15 H 2.445740 2.092521 3.042210 1.074646 0.000000 16 H 3.704818 2.091900 2.416189 1.073381 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870201 -0.454176 0.169087 2 1 0 1.890260 -1.530907 0.165356 3 6 0 2.956243 0.218949 -0.146530 4 1 0 3.872959 -0.274552 -0.407748 5 1 0 2.974882 1.293409 -0.153823 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.649511 1.246742 0.602559 8 1 0 0.210047 -0.197587 1.492832 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.210047 0.197587 -1.492832 11 1 0 -0.649511 -1.246742 -0.602559 12 6 0 -1.870201 0.454176 -0.169087 13 1 0 -1.890260 1.530907 -0.165356 14 6 0 -2.956243 -0.218949 0.146530 15 1 0 -2.974882 -1.293409 0.153823 16 1 0 -3.872959 0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053264 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976916224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609553571 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51598 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758323 0.368939 0.696101 -0.024941 -0.035491 0.389212 2 H 0.368939 0.610590 -0.049096 -0.008986 0.006652 -0.057387 3 C 0.696101 -0.049096 4.993767 0.366701 0.370517 -0.032578 4 H -0.024941 -0.008986 0.366701 0.570548 -0.045747 0.005339 5 H -0.035491 0.006652 0.370517 -0.045747 0.575950 -0.013614 6 C 0.389212 -0.057387 -0.032578 0.005339 -0.013614 5.051638 7 H -0.037344 0.005550 -0.007220 0.000047 0.007242 0.369324 8 H -0.031327 -0.002378 0.001488 -0.000224 0.000174 0.364680 9 C -0.043173 -0.001888 -0.002432 -0.000113 0.000234 0.355127 10 H 0.000363 -0.000183 0.002030 -0.000066 0.000101 -0.043135 11 H -0.002162 0.003953 0.000078 0.000005 0.000025 -0.038302 12 C 0.004245 0.000007 -0.000024 0.000002 -0.000013 -0.043173 13 H 0.000007 0.000006 0.000001 0.000000 0.000000 -0.001888 14 C -0.000024 0.000001 -0.000002 0.000000 0.000000 -0.002432 15 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000234 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.037344 -0.031327 -0.043173 0.000363 -0.002162 0.004245 2 H 0.005550 -0.002378 -0.001888 -0.000183 0.003953 0.000007 3 C -0.007220 0.001488 -0.002432 0.002030 0.000078 -0.000024 4 H 0.000047 -0.000224 -0.000113 -0.000066 0.000005 0.000002 5 H 0.007242 0.000174 0.000234 0.000101 0.000025 -0.000013 6 C 0.369324 0.364680 0.355127 -0.043135 -0.038302 -0.043173 7 H 0.594860 -0.035777 -0.038302 -0.004714 0.005537 -0.002162 8 H -0.035777 0.592128 -0.043135 0.006385 -0.004714 0.000363 9 C -0.038302 -0.043135 5.051638 0.364680 0.369324 0.389212 10 H -0.004714 0.006385 0.364680 0.592128 -0.035777 -0.031327 11 H 0.005537 -0.004714 0.369324 -0.035777 0.594860 -0.037344 12 C -0.002162 0.000363 0.389212 -0.031327 -0.037344 4.758323 13 H 0.003953 -0.000183 -0.057387 -0.002378 0.005550 0.368939 14 C 0.000078 0.002030 -0.032578 0.001488 -0.007220 0.696101 15 H 0.000025 0.000101 -0.013614 0.000174 0.007242 -0.035491 16 H 0.000005 -0.000066 0.005339 -0.000224 0.000047 -0.024941 13 14 15 16 1 C 0.000007 -0.000024 -0.000013 0.000002 2 H 0.000006 0.000001 0.000000 0.000000 3 C 0.000001 -0.000002 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001888 -0.002432 0.000234 -0.000113 7 H 0.003953 0.000078 0.000025 0.000005 8 H -0.000183 0.002030 0.000101 -0.000066 9 C -0.057387 -0.032578 -0.013614 0.005339 10 H -0.002378 0.001488 0.000174 -0.000224 11 H 0.005550 -0.007220 0.007242 0.000047 12 C 0.368939 0.696101 -0.035491 -0.024941 13 H 0.610590 -0.049096 0.006652 -0.008986 14 C -0.049096 4.993767 0.370517 0.366701 15 H 0.006652 0.370517 0.575950 -0.045747 16 H -0.008986 0.366701 -0.045747 0.570548 Mulliken charges: 1 1 C -0.042718 2 H 0.124220 3 C -0.339331 4 H 0.137433 5 H 0.133970 6 C -0.302932 7 H 0.138898 8 H 0.150458 9 C -0.302932 10 H 0.150458 11 H 0.138898 12 C -0.042718 13 H 0.124220 14 C -0.339331 15 H 0.133970 16 H 0.137433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081502 3 C -0.067927 6 C -0.013575 9 C -0.013575 12 C 0.081502 14 C -0.067927 Electronic spatial extent (au): = 908.1607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= -0.1192 XZ= -1.2059 YZ= -0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2018 XY= -0.1192 XZ= -1.2059 YZ= -0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9052 YYYY= -98.7789 ZZZZ= -86.3311 XXXY= -6.2961 XXXZ= -27.8051 YYYX= 0.9407 YYYZ= -0.2305 ZZZX= 0.1016 ZZZY= -1.1441 XXYY= -182.6309 XXZZ= -209.6563 YYZZ= -33.1645 XXYZ= 1.1650 YYXZ= -0.2581 ZZXY= -0.1613 N-N= 2.130976916224D+02 E-N=-9.683960248684D+02 KE= 2.325014122461D+02 Symmetry AG KE= 1.178149085406D+02 Symmetry AU KE= 1.146865037055D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019031553 0.001584161 0.007155021 2 1 0.000418882 -0.010243960 -0.000312347 3 6 0.010371118 0.004732751 -0.002938507 4 1 0.008655247 -0.004418835 -0.002542829 5 1 0.000138914 0.010014707 0.000023880 6 6 0.003629321 -0.008503071 -0.012468453 7 1 0.000976766 0.008106400 0.001389146 8 1 -0.002818706 -0.002102669 0.007751474 9 6 -0.003629321 0.008503071 0.012468453 10 1 0.002818706 0.002102669 -0.007751474 11 1 -0.000976766 -0.008106400 -0.001389146 12 6 0.019031553 -0.001584161 -0.007155021 13 1 -0.000418882 0.010243960 0.000312347 14 6 -0.010371118 -0.004732751 0.002938507 15 1 -0.000138914 -0.010014707 -0.000023880 16 1 -0.008655247 0.004418835 0.002542829 ------------------------------------------------------------------- Cartesian Forces: Max 0.019031553 RMS 0.007196396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022405983 RMS 0.005333489 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.26742713D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375317 RMS(Int)= 0.00008839 Iteration 2 RMS(Cart)= 0.00009137 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001718 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R2 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R3 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R4 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R5 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R6 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R7 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R8 2.93427 0.00014 0.00000 0.00049 0.00049 2.93477 R9 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R10 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R11 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R12 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R13 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R14 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R15 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 A1 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A2 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A3 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A4 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A5 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A6 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 A7 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A8 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A9 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A10 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A11 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A12 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A13 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A14 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A15 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A16 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A17 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A18 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A19 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A20 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A21 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A22 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A23 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A24 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 D1 -0.00331 0.00004 0.00000 0.00033 0.00033 -0.00299 D2 -3.14141 0.00004 0.00000 0.00048 0.00048 -3.14093 D3 -3.12603 0.00009 0.00000 0.00313 0.00313 -3.12290 D4 0.01906 0.00010 0.00000 0.00328 0.00328 0.02234 D5 3.04157 -0.00054 0.00000 0.00379 0.00380 3.04537 D6 0.97417 0.00062 0.00000 0.01867 0.01868 0.99284 D7 -1.12207 0.00036 0.00000 0.01469 0.01468 -1.10739 D8 -0.11820 -0.00060 0.00000 0.00105 0.00106 -0.11714 D9 -2.18560 0.00056 0.00000 0.01593 0.01594 -2.16967 D10 2.00135 0.00030 0.00000 0.01195 0.01194 2.01329 D11 -1.02865 0.00050 0.00000 0.00608 0.00605 -1.02260 D12 1.01648 -0.00033 0.00000 -0.00701 -0.00705 1.00943 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09646 0.00083 0.00000 0.01309 0.01310 1.10957 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01648 0.00033 0.00000 0.00701 0.00705 -1.00943 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09646 -0.00083 0.00000 -0.01309 -0.01310 -1.10957 D19 1.02865 -0.00050 0.00000 -0.00608 -0.00605 1.02260 D20 1.12207 -0.00036 0.00000 -0.01469 -0.01468 1.10739 D21 -2.00135 -0.00030 0.00000 -0.01195 -0.01194 -2.01329 D22 -0.97417 -0.00062 0.00000 -0.01867 -0.01868 -0.99284 D23 2.18560 -0.00056 0.00000 -0.01593 -0.01594 2.16967 D24 -3.04157 0.00054 0.00000 -0.00379 -0.00380 -3.04537 D25 0.11820 0.00060 0.00000 -0.00105 -0.00106 0.11714 D26 -0.01906 -0.00010 0.00000 -0.00328 -0.00328 -0.02234 D27 3.12603 -0.00009 0.00000 -0.00313 -0.00313 3.12290 D28 3.14141 -0.00004 0.00000 -0.00048 -0.00048 3.14093 D29 0.00331 -0.00004 0.00000 -0.00033 -0.00033 0.00299 Item Value Threshold Converged? Maximum Force 0.022406 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078497 0.001800 NO RMS Displacement 0.023719 0.001200 NO Predicted change in Energy=-2.160851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879457 -0.452292 0.167668 2 1 0 1.898202 -1.543762 0.158838 3 6 0 2.986867 0.224054 -0.145430 4 1 0 3.914498 -0.279345 -0.408261 5 1 0 3.011690 1.312708 -0.148376 6 6 0 0.551348 0.169117 0.519979 7 1 0 0.661059 1.257789 0.597533 8 1 0 0.216901 -0.193468 1.501047 9 6 0 -0.551348 -0.169117 -0.519979 10 1 0 -0.216901 0.193468 -1.501047 11 1 0 -0.661059 -1.257789 -0.597533 12 6 0 -1.879457 0.452292 -0.167668 13 1 0 -1.898202 1.543762 -0.158838 14 6 0 -2.986867 -0.224054 0.145430 15 1 0 -3.011690 -1.312708 0.148376 16 1 0 -3.914498 0.279345 0.408261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091666 0.000000 3 C 1.334853 2.098319 0.000000 4 H 2.122027 2.446589 1.087653 0.000000 5 H 2.120628 3.081178 1.088941 1.848576 0.000000 6 C 1.508027 2.208708 2.525379 3.517602 2.794241 7 H 2.143281 3.093810 2.651412 3.736210 2.466752 8 H 2.146854 2.539999 3.249296 4.162338 3.577710 9 C 2.542018 2.889764 3.579641 4.468602 3.876743 10 H 2.756144 3.201069 3.478902 4.299557 3.675081 11 H 2.772829 2.683970 3.963284 4.682830 4.505362 12 C 3.880742 4.285037 4.871724 5.844920 4.966287 13 H 4.285037 4.903714 5.060208 6.097000 4.915337 14 C 4.871724 5.060208 5.997574 6.923761 6.199246 15 H 4.966287 4.915337 6.199246 7.024939 6.577384 16 H 5.844920 6.097000 6.923761 7.891262 7.024939 6 7 8 9 10 6 C 0.000000 7 H 1.096931 0.000000 8 H 1.098097 1.766284 0.000000 9 C 1.553013 2.180556 2.162254 0.000000 10 H 2.162254 2.511500 3.057854 1.098097 0.000000 11 H 2.180556 3.082907 2.511500 1.096931 1.766284 12 C 2.542018 2.772829 2.756144 1.508027 2.146854 13 H 2.889764 2.683970 3.201069 2.208708 2.539999 14 C 3.579641 3.963284 3.478902 2.525379 3.249296 15 H 3.876743 4.505362 3.675081 2.794241 3.577710 16 H 4.468602 4.682830 4.299557 3.517602 4.162338 11 12 13 14 15 11 H 0.000000 12 C 2.143281 0.000000 13 H 3.093810 1.091666 0.000000 14 C 2.651412 1.334853 2.098319 0.000000 15 H 2.466752 2.120628 3.081178 1.088941 0.000000 16 H 3.736210 2.122027 2.446589 1.087653 1.848576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879457 -0.452292 0.167668 2 1 0 1.898202 -1.543762 0.158838 3 6 0 2.986867 0.224054 -0.145430 4 1 0 3.914498 -0.279345 -0.408261 5 1 0 3.011690 1.312708 -0.148376 6 6 0 0.551348 0.169117 0.519979 7 1 0 0.661059 1.257789 0.597533 8 1 0 0.216901 -0.193468 1.501047 9 6 0 -0.551348 -0.169117 -0.519979 10 1 0 -0.216901 0.193468 -1.501047 11 1 0 -0.661059 -1.257789 -0.597533 12 6 0 -1.879457 0.452292 -0.167668 13 1 0 -1.898202 1.543762 -0.158838 14 6 0 -2.986867 -0.224054 0.145430 15 1 0 -3.011690 -1.312708 0.148376 16 1 0 -3.914498 0.279345 0.408261 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8669257 1.3407110 1.3225943 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4157455467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000102 -0.000325 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611618621 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000947894 0.001802121 0.000340319 2 1 0.000666141 -0.000004034 -0.000381479 3 6 -0.000555023 -0.000966291 0.000252801 4 1 -0.000527310 -0.000035464 0.000313741 5 1 -0.000346491 -0.000284628 0.000039061 6 6 0.001045577 -0.001729801 -0.002969792 7 1 -0.000190708 0.000443678 0.000372492 8 1 0.000044792 0.000275226 0.000768619 9 6 -0.001045577 0.001729801 0.002969792 10 1 -0.000044792 -0.000275226 -0.000768619 11 1 0.000190708 -0.000443678 -0.000372492 12 6 0.000947894 -0.001802121 -0.000340319 13 1 -0.000666141 0.000004034 0.000381479 14 6 0.000555023 0.000966291 -0.000252801 15 1 0.000346491 0.000284628 -0.000039061 16 1 0.000527310 0.000035464 -0.000313741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969792 RMS 0.000928325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979143 RMS 0.000582267 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3753D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22005 0.27328 0.30856 0.31460 Eigenvalues --- 0.34860 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36371 0.36649 0.36699 0.36806 0.37721 Eigenvalues --- 0.62905 0.67128 RFO step: Lambda=-9.93961548D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01795. Iteration 1 RMS(Cart)= 0.00896578 RMS(Int)= 0.00003476 Iteration 2 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 ClnCor: largest displacement from symmetrization is 2.20D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R2 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R3 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R4 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R5 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R6 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R7 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R8 2.93477 -0.00153 -0.00001 -0.00546 -0.00547 2.92930 R9 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R10 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R11 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R12 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R13 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A2 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A3 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A4 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A5 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A6 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 A7 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A8 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A9 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A10 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A11 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A12 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A13 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A14 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A15 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A16 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A17 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A18 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A19 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A20 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A21 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A22 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A23 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A24 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 D1 -0.00299 -0.00010 -0.00001 -0.00243 -0.00245 -0.00543 D2 -3.14093 -0.00001 -0.00001 0.00033 0.00032 -3.14061 D3 -3.12290 -0.00017 -0.00006 -0.00593 -0.00598 -3.12887 D4 0.02234 -0.00008 -0.00006 -0.00316 -0.00321 0.01913 D5 3.04537 -0.00010 -0.00007 0.01103 0.01096 3.05633 D6 0.99284 0.00030 -0.00034 0.01755 0.01721 1.01006 D7 -1.10739 0.00005 -0.00026 0.01461 0.01435 -1.09304 D8 -0.11714 -0.00005 -0.00002 0.01430 0.01428 -0.10286 D9 -2.16967 0.00035 -0.00029 0.02081 0.02053 -2.14913 D10 2.01329 0.00010 -0.00021 0.01788 0.01767 2.03096 D11 -1.02260 0.00005 -0.00011 0.00153 0.00142 -1.02118 D12 1.00943 -0.00022 0.00013 -0.00409 -0.00397 1.00546 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10957 0.00027 -0.00024 0.00562 0.00539 1.11495 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00943 0.00022 -0.00013 0.00409 0.00397 -1.00546 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10957 -0.00027 0.00024 -0.00562 -0.00539 -1.11495 D19 1.02260 -0.00005 0.00011 -0.00153 -0.00142 1.02118 D20 1.10739 -0.00005 0.00026 -0.01461 -0.01435 1.09304 D21 -2.01329 -0.00010 0.00021 -0.01788 -0.01767 -2.03096 D22 -0.99284 -0.00030 0.00034 -0.01755 -0.01721 -1.01006 D23 2.16967 -0.00035 0.00029 -0.02081 -0.02053 2.14913 D24 -3.04537 0.00010 0.00007 -0.01103 -0.01096 -3.05633 D25 0.11714 0.00005 0.00002 -0.01430 -0.01428 0.10286 D26 -0.02234 0.00008 0.00006 0.00316 0.00321 -0.01913 D27 3.12290 0.00017 0.00006 0.00593 0.00598 3.12887 D28 3.14093 0.00001 0.00001 -0.00033 -0.00032 3.14061 D29 0.00299 0.00010 0.00001 0.00243 0.00245 0.00543 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025783 0.001800 NO RMS Displacement 0.008967 0.001200 NO Predicted change in Energy=-5.127722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878304 -0.450248 0.161232 2 1 0 1.899034 -1.541925 0.145194 3 6 0 2.988063 0.223962 -0.142697 4 1 0 3.915189 -0.281558 -0.401431 5 1 0 3.014407 1.312453 -0.138906 6 6 0 0.554035 0.171583 0.514121 7 1 0 0.662832 1.261569 0.587156 8 1 0 0.226174 -0.182921 1.501588 9 6 0 -0.554035 -0.171583 -0.514121 10 1 0 -0.226174 0.182921 -1.501588 11 1 0 -0.662832 -1.261569 -0.587156 12 6 0 -1.878304 0.450248 -0.161232 13 1 0 -1.899034 1.541925 -0.145194 14 6 0 -2.988063 -0.223962 0.142697 15 1 0 -3.014407 -1.312453 0.138906 16 1 0 -3.915189 0.281558 0.401431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091992 0.000000 3 C 1.333602 2.094569 0.000000 4 H 2.119893 2.439714 1.087225 0.000000 5 H 2.118472 3.077701 1.088816 1.849648 0.000000 6 C 1.504956 2.209353 2.521635 3.512966 2.789526 7 H 2.142218 3.095659 2.648775 3.733145 2.461637 8 H 2.144190 2.546598 3.239946 4.152113 3.563931 9 C 2.539691 2.886188 3.583416 4.471998 3.882902 10 H 2.755849 3.194291 3.489927 4.310102 3.692439 11 H 2.770505 2.679197 3.966532 4.685424 4.510942 12 C 3.876464 4.281464 4.871660 5.844467 4.968150 13 H 4.281464 4.900998 5.061695 6.098848 4.918800 14 C 4.871660 5.061695 5.999680 6.924903 6.202379 15 H 4.968150 4.918800 6.202379 7.026664 6.581329 16 H 5.844467 6.098848 6.924903 7.891547 7.026664 6 7 8 9 10 6 C 0.000000 7 H 1.097834 0.000000 8 H 1.099208 1.764484 0.000000 9 C 1.550117 2.178876 2.161466 0.000000 10 H 2.161466 2.513298 3.059007 1.099208 0.000000 11 H 2.178876 3.082632 2.513298 1.097834 1.764484 12 C 2.539691 2.770505 2.755849 1.504956 2.144190 13 H 2.886188 2.679197 3.194291 2.209353 2.546598 14 C 3.583416 3.966532 3.489927 2.521635 3.239946 15 H 3.882902 4.510942 3.692439 2.789526 3.563931 16 H 4.471998 4.685424 4.310102 3.512966 4.152113 11 12 13 14 15 11 H 0.000000 12 C 2.142218 0.000000 13 H 3.095659 1.091992 0.000000 14 C 2.648775 1.333602 2.094569 0.000000 15 H 2.461637 2.118472 3.077701 1.088816 0.000000 16 H 3.733145 2.119893 2.439714 1.087225 1.849648 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878304 -0.450248 0.161232 2 1 0 1.899034 -1.541925 0.145194 3 6 0 2.988063 0.223962 -0.142697 4 1 0 3.915189 -0.281558 -0.401431 5 1 0 3.014407 1.312453 -0.138906 6 6 0 0.554035 0.171583 0.514121 7 1 0 0.662832 1.261569 0.587156 8 1 0 0.226174 -0.182921 1.501588 9 6 0 -0.554035 -0.171583 -0.514121 10 1 0 -0.226174 0.182921 -1.501588 11 1 0 -0.662832 -1.261569 -0.587156 12 6 0 -1.878304 0.450248 -0.161232 13 1 0 -1.899034 1.541925 -0.145194 14 6 0 -2.988063 -0.223962 0.142697 15 1 0 -3.014407 -1.312453 0.138906 16 1 0 -3.915189 0.281558 0.401431 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0099117 1.3408935 1.3220116 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5661748974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 -0.000187 -0.000082 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611686546 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284926 0.000298557 0.000182419 2 1 0.000113231 0.000136215 -0.000186699 3 6 0.000273697 -0.000061303 0.000123099 4 1 -0.000233265 0.000049728 0.000097935 5 1 -0.000070440 -0.000192882 -0.000052379 6 6 0.000121594 -0.000553699 -0.000958129 7 1 -0.000020499 -0.000016093 0.000096422 8 1 0.000048510 0.000182479 0.000194218 9 6 -0.000121594 0.000553699 0.000958129 10 1 -0.000048510 -0.000182479 -0.000194218 11 1 0.000020499 0.000016093 -0.000096422 12 6 0.000284926 -0.000298557 -0.000182419 13 1 -0.000113231 -0.000136215 0.000186699 14 6 -0.000273697 0.000061303 -0.000123099 15 1 0.000070440 0.000192882 0.000052379 16 1 0.000233265 -0.000049728 -0.000097935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958129 RMS 0.000273691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405885 RMS 0.000141867 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.79D-05 DEPred=-5.13D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 5.6765D-01 1.8094D-01 Trust test= 1.32D+00 RLast= 6.03D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04058 Eigenvalues --- 0.04059 0.04992 0.05405 0.09176 0.09292 Eigenvalues --- 0.12813 0.12879 0.15567 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21284 0.21947 Eigenvalues --- 0.22000 0.22033 0.27182 0.31460 0.31865 Eigenvalues --- 0.35056 0.35331 0.35424 0.35482 0.36369 Eigenvalues --- 0.36434 0.36649 0.36714 0.36806 0.37341 Eigenvalues --- 0.62905 0.68150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.74091399D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51009 -0.51009 Iteration 1 RMS(Cart)= 0.01156277 RMS(Int)= 0.00004743 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R2 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R3 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R4 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R5 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R6 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R7 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R8 2.92930 -0.00041 -0.00279 -0.00028 -0.00307 2.92622 R9 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R10 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R11 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R12 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R13 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R14 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 A1 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A2 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A3 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A4 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A5 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A6 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 A7 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A8 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A9 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A10 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A11 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A12 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A13 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A14 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A15 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A16 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A17 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A18 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A19 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A20 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A21 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A22 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A23 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A24 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 D1 -0.00543 -0.00002 -0.00125 0.00032 -0.00093 -0.00636 D2 -3.14061 -0.00005 0.00016 -0.00212 -0.00196 3.14061 D3 -3.12887 -0.00004 -0.00305 0.00008 -0.00296 -3.13184 D4 0.01913 -0.00007 -0.00164 -0.00236 -0.00399 0.01514 D5 3.05633 -0.00003 0.00559 0.01129 0.01688 3.07321 D6 1.01006 0.00017 0.00878 0.01364 0.02241 1.03247 D7 -1.09304 0.00007 0.00732 0.01251 0.01983 -1.07321 D8 -0.10286 -0.00002 0.00728 0.01153 0.01882 -0.08404 D9 -2.14913 0.00019 0.01047 0.01387 0.02435 -2.12479 D10 2.03096 0.00009 0.00901 0.01275 0.02176 2.05272 D11 -1.02118 0.00006 0.00072 0.00111 0.00183 -1.01935 D12 1.00546 -0.00006 -0.00202 -0.00038 -0.00241 1.00305 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11495 0.00011 0.00275 0.00149 0.00424 1.11920 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00546 0.00006 0.00202 0.00038 0.00241 -1.00305 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.11495 -0.00011 -0.00275 -0.00149 -0.00424 -1.11920 D19 1.02118 -0.00006 -0.00072 -0.00111 -0.00183 1.01935 D20 1.09304 -0.00007 -0.00732 -0.01251 -0.01983 1.07321 D21 -2.03096 -0.00009 -0.00901 -0.01275 -0.02176 -2.05272 D22 -1.01006 -0.00017 -0.00878 -0.01364 -0.02241 -1.03247 D23 2.14913 -0.00019 -0.01047 -0.01387 -0.02435 2.12479 D24 -3.05633 0.00003 -0.00559 -0.01129 -0.01688 -3.07321 D25 0.10286 0.00002 -0.00728 -0.01153 -0.01882 0.08404 D26 -0.01913 0.00007 0.00164 0.00236 0.00399 -0.01514 D27 3.12887 0.00004 0.00305 -0.00008 0.00296 3.13184 D28 3.14061 0.00005 -0.00016 0.00212 0.00196 -3.14061 D29 0.00543 0.00002 0.00125 -0.00032 0.00093 0.00636 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031696 0.001800 NO RMS Displacement 0.011555 0.001200 NO Predicted change in Energy=-1.682086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879916 -0.447265 0.154292 2 1 0 1.899088 -1.538713 0.128421 3 6 0 2.993965 0.224545 -0.138241 4 1 0 3.919722 -0.283354 -0.395386 5 1 0 3.024019 1.312608 -0.126862 6 6 0 0.557556 0.175178 0.507839 7 1 0 0.666186 1.265896 0.573619 8 1 0 0.236768 -0.169621 1.501652 9 6 0 -0.557556 -0.175178 -0.507839 10 1 0 -0.236768 0.169621 -1.501652 11 1 0 -0.666186 -1.265896 -0.573619 12 6 0 -1.879916 0.447265 -0.154292 13 1 0 -1.899088 1.538713 -0.128421 14 6 0 -2.993965 -0.224545 0.138241 15 1 0 -3.024019 -1.312608 0.126862 16 1 0 -3.919722 0.283354 0.395386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091923 0.000000 3 C 1.333420 2.092593 0.000000 4 H 2.118921 2.435829 1.086790 0.000000 5 H 2.117822 3.075820 1.088537 1.849725 0.000000 6 C 1.503684 2.209319 2.521100 3.511443 2.789271 7 H 2.141003 3.095816 2.647586 3.731574 2.460128 8 H 2.142988 2.554111 3.232144 4.144375 3.552158 9 C 2.540417 2.880825 3.593004 4.479996 3.896964 10 H 2.757362 3.183932 3.507070 4.324976 3.718762 11 H 2.771759 2.673560 3.975887 4.693369 4.523924 12 C 3.877079 4.278423 4.878993 5.850447 4.979774 13 H 4.278423 4.895167 5.066468 6.103258 4.928297 14 C 4.878993 5.066468 6.011109 6.934500 6.216852 15 H 4.979774 4.928297 6.216852 7.039009 6.598098 16 H 5.850447 6.103258 6.934500 7.899581 7.039009 6 7 8 9 10 6 C 0.000000 7 H 1.098086 0.000000 8 H 1.099753 1.762485 0.000000 9 C 1.548491 2.178024 2.160794 0.000000 10 H 2.160794 2.514735 3.059273 1.099753 0.000000 11 H 2.178024 3.082424 2.514735 1.098086 1.762485 12 C 2.540417 2.771759 2.757362 1.503684 2.142988 13 H 2.880825 2.673560 3.183932 2.209319 2.554111 14 C 3.593004 3.975887 3.507070 2.521100 3.232144 15 H 3.896964 4.523924 3.718762 2.789271 3.552158 16 H 4.479996 4.693369 4.324976 3.511443 4.144375 11 12 13 14 15 11 H 0.000000 12 C 2.141003 0.000000 13 H 3.095816 1.091923 0.000000 14 C 2.647586 1.333420 2.092593 0.000000 15 H 2.460128 2.117822 3.075820 1.088537 0.000000 16 H 3.731574 2.118921 2.435829 1.086790 1.849725 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879916 -0.447265 0.154292 2 1 0 1.899088 -1.538713 0.128421 3 6 0 2.993965 0.224545 -0.138241 4 1 0 3.919722 -0.283354 -0.395386 5 1 0 3.024019 1.312608 -0.126862 6 6 0 0.557556 0.175178 0.507839 7 1 0 0.666186 1.265896 0.573619 8 1 0 0.236768 -0.169621 1.501652 9 6 0 -0.557556 -0.175178 -0.507839 10 1 0 -0.236768 0.169621 -1.501652 11 1 0 -0.666186 -1.265896 -0.573619 12 6 0 -1.879916 0.447265 -0.154292 13 1 0 -1.899088 1.538713 -0.128421 14 6 0 -2.993965 -0.224545 0.138241 15 1 0 -3.024019 -1.312608 0.126862 16 1 0 -3.919722 0.283354 0.395386 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767091 1.3373617 1.3176430 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5455486703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000101 -0.000181 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706239 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193811 -0.000250367 -0.000145885 2 1 -0.000114494 0.000030418 -0.000018767 3 6 0.000032198 0.000151613 0.000066436 4 1 0.000037220 -0.000000487 0.000017144 5 1 0.000048945 -0.000003311 -0.000031956 6 6 -0.000326059 0.000224198 0.000254813 7 1 0.000022254 -0.000068160 -0.000079523 8 1 0.000067007 -0.000000566 -0.000047471 9 6 0.000326059 -0.000224198 -0.000254813 10 1 -0.000067007 0.000000566 0.000047471 11 1 -0.000022254 0.000068160 0.000079523 12 6 -0.000193811 0.000250367 0.000145885 13 1 0.000114494 -0.000030418 0.000018767 14 6 -0.000032198 -0.000151613 -0.000066436 15 1 -0.000048945 0.000003311 0.000031956 16 1 -0.000037220 0.000000487 -0.000017144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326059 RMS 0.000130572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230174 RMS 0.000063946 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.97D-05 DEPred=-1.68D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6765D-01 2.2112D-01 Trust test= 1.17D+00 RLast= 7.37D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00648 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05393 0.05422 0.09194 0.09334 Eigenvalues --- 0.12841 0.12907 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16880 0.21795 0.21943 Eigenvalues --- 0.22000 0.22037 0.27212 0.31460 0.33663 Eigenvalues --- 0.35277 0.35331 0.35424 0.35804 0.36369 Eigenvalues --- 0.36526 0.36649 0.36755 0.36806 0.37470 Eigenvalues --- 0.62905 0.69592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.94277040D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35660 -0.47940 0.12281 Iteration 1 RMS(Cart)= 0.00600127 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 3.82D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R2 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R3 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R4 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R5 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R6 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R8 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R9 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R10 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R11 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R12 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R13 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A2 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A3 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A4 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A5 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A6 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 A7 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A8 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A9 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A10 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A11 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A12 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A13 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A14 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A15 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A16 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A17 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A18 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A19 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A20 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A21 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 D1 -0.00636 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 D2 3.14061 0.00000 -0.00074 0.00086 0.00012 3.14073 D3 -3.13184 -0.00003 -0.00032 -0.00231 -0.00264 -3.13448 D4 0.01514 -0.00003 -0.00103 -0.00113 -0.00216 0.01298 D5 3.07321 0.00003 0.00467 0.00458 0.00925 3.08246 D6 1.03247 0.00002 0.00588 0.00396 0.00984 1.04231 D7 -1.07321 0.00002 0.00531 0.00427 0.00958 -1.06363 D8 -0.08404 0.00005 0.00496 0.00651 0.01147 -0.07257 D9 -2.12479 0.00004 0.00616 0.00590 0.01206 -2.11273 D10 2.05272 0.00005 0.00559 0.00621 0.01180 2.06452 D11 -1.01935 -0.00003 0.00048 -0.00078 -0.00030 -1.01965 D12 1.00305 0.00002 -0.00037 0.00032 -0.00005 1.00299 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11920 -0.00005 0.00085 -0.00110 -0.00025 1.11895 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00305 -0.00002 0.00037 -0.00032 0.00005 -1.00299 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11920 0.00005 -0.00085 0.00110 0.00025 -1.11895 D19 1.01935 0.00003 -0.00048 0.00078 0.00030 1.01965 D20 1.07321 -0.00002 -0.00531 -0.00427 -0.00958 1.06363 D21 -2.05272 -0.00005 -0.00559 -0.00621 -0.01180 -2.06452 D22 -1.03247 -0.00002 -0.00588 -0.00396 -0.00984 -1.04231 D23 2.12479 -0.00004 -0.00616 -0.00590 -0.01206 2.11273 D24 -3.07321 -0.00003 -0.00467 -0.00458 -0.00925 -3.08246 D25 0.08404 -0.00005 -0.00496 -0.00651 -0.01147 0.07257 D26 -0.01514 0.00003 0.00103 0.00113 0.00216 -0.01298 D27 3.13184 0.00003 0.00032 0.00231 0.00264 3.13448 D28 -3.14061 0.00000 0.00074 -0.00086 -0.00012 -3.14073 D29 0.00636 0.00001 0.00003 0.00033 0.00036 0.00672 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015846 0.001800 NO RMS Displacement 0.006000 0.001200 NO Predicted change in Energy=-2.401769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880644 -0.445873 0.150234 2 1 0 1.897573 -1.537226 0.120036 3 6 0 2.996898 0.225008 -0.136277 4 1 0 3.922363 -0.283926 -0.392390 5 1 0 3.029409 1.312920 -0.120371 6 6 0 0.558970 0.177536 0.505148 7 1 0 0.667572 1.268515 0.566105 8 1 0 0.242025 -0.163214 1.501631 9 6 0 -0.558970 -0.177536 -0.505148 10 1 0 -0.242025 0.163214 -1.501631 11 1 0 -0.667572 -1.268515 -0.566105 12 6 0 -1.880644 0.445873 -0.150234 13 1 0 -1.897573 1.537226 -0.120036 14 6 0 -2.996898 -0.225008 0.136277 15 1 0 -3.029409 -1.312920 0.120371 16 1 0 -3.922363 0.283926 0.392390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091902 0.000000 3 C 1.333490 2.092769 0.000000 4 H 2.118793 2.435799 1.086781 0.000000 5 H 2.118075 3.076066 1.088513 1.849669 0.000000 6 C 1.503803 2.209203 2.521343 3.511543 2.789882 7 H 2.140939 3.095814 2.647264 3.731280 2.459979 8 H 2.142718 2.556864 3.228434 4.140866 3.546741 9 C 2.540324 2.876493 3.597541 4.484014 3.904610 10 H 2.757783 3.177920 3.515484 4.332721 3.732557 11 H 2.771874 2.668888 3.980415 4.697563 4.531021 12 C 3.877212 4.275587 4.882559 5.853728 4.986109 13 H 4.275587 4.890094 5.067348 6.104295 4.932085 14 C 4.882559 5.067348 6.016842 6.939678 6.224746 15 H 4.986109 4.932085 6.224746 7.046197 6.607743 16 H 5.853728 6.104295 6.939678 7.904306 7.046197 6 7 8 9 10 6 C 0.000000 7 H 1.098064 0.000000 8 H 1.099792 1.762427 0.000000 9 C 1.548084 2.177855 2.160777 0.000000 10 H 2.160777 2.514874 3.059484 1.099792 0.000000 11 H 2.177855 3.082375 2.514874 1.098064 1.762427 12 C 2.540324 2.771874 2.757783 1.503803 2.142718 13 H 2.876493 2.668888 3.177920 2.209203 2.556864 14 C 3.597541 3.980415 3.515484 2.521343 3.228434 15 H 3.904610 4.531021 3.732557 2.789882 3.546741 16 H 4.484014 4.697563 4.332721 3.511543 4.140866 11 12 13 14 15 11 H 0.000000 12 C 2.140939 0.000000 13 H 3.095814 1.091902 0.000000 14 C 2.647264 1.333490 2.092769 0.000000 15 H 2.459979 2.118075 3.076066 1.088513 0.000000 16 H 3.731280 2.118793 2.435799 1.086781 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880644 -0.445873 0.150234 2 1 0 1.897573 -1.537226 0.120036 3 6 0 2.996898 0.225008 -0.136277 4 1 0 3.922363 -0.283926 -0.392390 5 1 0 3.029409 1.312920 -0.120371 6 6 0 0.558970 0.177536 0.505148 7 1 0 0.667572 1.268515 0.566105 8 1 0 0.242025 -0.163214 1.501631 9 6 0 -0.558970 -0.177536 -0.505148 10 1 0 -0.242025 0.163214 -1.501631 11 1 0 -0.667572 -1.268515 -0.566105 12 6 0 -1.880644 0.445873 -0.150234 13 1 0 -1.897573 1.537226 -0.120036 14 6 0 -2.996898 -0.225008 0.136277 15 1 0 -3.029409 -1.312920 0.120371 16 1 0 -3.922363 0.283926 0.392390 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494258 1.3356558 1.3154599 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5126915032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -0.000084 -0.000105 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611709818 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224434 -0.000128849 -0.000049235 2 1 -0.000080570 0.000015038 -0.000009788 3 6 -0.000029451 0.000045234 0.000062165 4 1 0.000041288 0.000005728 -0.000026455 5 1 0.000024300 0.000003412 -0.000021690 6 6 -0.000179213 0.000183075 0.000217606 7 1 0.000015882 -0.000051523 -0.000055731 8 1 0.000033537 -0.000017252 -0.000053010 9 6 0.000179213 -0.000183075 -0.000217606 10 1 -0.000033537 0.000017252 0.000053010 11 1 -0.000015882 0.000051523 0.000055731 12 6 -0.000224434 0.000128849 0.000049235 13 1 0.000080570 -0.000015038 0.000009788 14 6 0.000029451 -0.000045234 -0.000062165 15 1 -0.000024300 -0.000003412 0.000021690 16 1 -0.000041288 -0.000005728 0.000026455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224434 RMS 0.000093481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193302 RMS 0.000045640 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.58D-06 DEPred=-2.40D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.6765D-01 1.1255D-01 Trust test= 1.49D+00 RLast= 3.75D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01751 Eigenvalues --- 0.03141 0.03198 0.03198 0.03300 0.04026 Eigenvalues --- 0.04028 0.05319 0.05392 0.09197 0.09337 Eigenvalues --- 0.12843 0.12903 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16144 0.21761 0.21943 Eigenvalues --- 0.22000 0.22063 0.27541 0.31460 0.32430 Eigenvalues --- 0.35102 0.35331 0.35424 0.35448 0.36369 Eigenvalues --- 0.36417 0.36649 0.36706 0.36806 0.37783 Eigenvalues --- 0.62905 0.68537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.15463543D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48428 -0.43196 -0.16025 0.10793 Iteration 1 RMS(Cart)= 0.00293307 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R2 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R3 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R4 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R5 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R8 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R9 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A2 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A3 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A4 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A5 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A6 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A7 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A8 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A9 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A10 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A11 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A12 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A13 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A14 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A15 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A16 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A17 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A18 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A19 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A20 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A21 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A22 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D2 3.14073 -0.00002 -0.00008 -0.00074 -0.00082 3.13992 D3 -3.13448 0.00002 -0.00079 0.00098 0.00019 -3.13428 D4 0.01298 -0.00001 -0.00091 0.00017 -0.00073 0.01225 D5 3.08246 0.00003 0.00418 0.00144 0.00562 3.08809 D6 1.04231 0.00001 0.00408 0.00124 0.00532 1.04763 D7 -1.06363 0.00002 0.00413 0.00138 0.00551 -1.05812 D8 -0.07257 0.00002 0.00500 0.00055 0.00555 -0.06702 D9 -2.11273 0.00000 0.00490 0.00035 0.00525 -2.10748 D10 2.06452 0.00001 0.00495 0.00049 0.00543 2.06995 D11 -1.01965 -0.00002 -0.00020 -0.00031 -0.00051 -1.02016 D12 1.00299 0.00002 0.00028 0.00001 0.00028 1.00328 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11895 -0.00003 -0.00048 -0.00032 -0.00080 1.11815 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00299 -0.00002 -0.00028 -0.00001 -0.00028 -1.00328 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11895 0.00003 0.00048 0.00032 0.00080 -1.11815 D19 1.01965 0.00002 0.00020 0.00031 0.00051 1.02016 D20 1.06363 -0.00002 -0.00413 -0.00138 -0.00551 1.05812 D21 -2.06452 -0.00001 -0.00495 -0.00049 -0.00543 -2.06995 D22 -1.04231 -0.00001 -0.00408 -0.00124 -0.00532 -1.04763 D23 2.11273 0.00000 -0.00490 -0.00035 -0.00525 2.10748 D24 -3.08246 -0.00003 -0.00418 -0.00144 -0.00562 -3.08809 D25 0.07257 -0.00002 -0.00500 -0.00055 -0.00555 0.06702 D26 -0.01298 0.00001 0.00091 -0.00017 0.00073 -0.01225 D27 3.13448 -0.00002 0.00079 -0.00098 -0.00019 3.13428 D28 -3.14073 0.00002 0.00008 0.00074 0.00082 -3.13992 D29 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007741 0.001800 NO RMS Displacement 0.002933 0.001200 NO Predicted change in Energy=-7.173001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881231 -0.445212 0.148773 2 1 0 1.896375 -1.536483 0.115940 3 6 0 2.998477 0.225208 -0.135002 4 1 0 3.923679 -0.284031 -0.391713 5 1 0 3.032167 1.313045 -0.117043 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.668160 1.269908 0.562277 8 1 0 0.244290 -0.160072 1.501649 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562277 12 6 0 -1.881231 0.445212 -0.148773 13 1 0 -1.896375 1.536483 -0.115940 14 6 0 -2.998477 -0.225208 0.135002 15 1 0 -3.032167 -1.313045 0.117043 16 1 0 -3.923679 0.284031 0.391713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091869 0.000000 3 C 1.333503 2.093121 0.000000 4 H 2.118891 2.436454 1.086841 0.000000 5 H 2.118202 3.076380 1.088507 1.849564 0.000000 6 C 1.504194 2.209125 2.521705 3.512004 2.790347 7 H 2.141066 3.095733 2.647258 3.731384 2.460055 8 H 2.142698 2.558141 3.226858 4.139818 3.544362 9 C 2.540582 2.873863 3.599864 4.485863 3.908454 10 H 2.758278 3.174483 3.519589 4.336029 3.739205 11 H 2.772203 2.666061 3.982733 4.699578 4.534567 12 C 3.877823 4.274049 4.884685 5.855578 4.989551 13 H 4.274049 4.886906 5.067483 6.104372 4.933605 14 C 4.884685 5.067483 6.019904 6.942416 6.228838 15 H 4.989551 4.933605 6.228838 7.049929 6.612662 16 H 5.855578 6.104372 6.942416 7.906800 7.049929 6 7 8 9 10 6 C 0.000000 7 H 1.097971 0.000000 8 H 1.099715 1.762648 0.000000 9 C 1.548161 2.177930 2.160909 0.000000 10 H 2.160909 2.514775 3.059575 1.099715 0.000000 11 H 2.177930 3.082375 2.514775 1.097971 1.762648 12 C 2.540582 2.772203 2.758278 1.504194 2.142698 13 H 2.873863 2.666061 3.174483 2.209125 2.558141 14 C 3.599864 3.982733 3.519589 2.521705 3.226858 15 H 3.908454 4.534567 3.739205 2.790347 3.544362 16 H 4.485863 4.699578 4.336029 3.512004 4.139818 11 12 13 14 15 11 H 0.000000 12 C 2.141066 0.000000 13 H 3.095733 1.091869 0.000000 14 C 2.647258 1.333503 2.093121 0.000000 15 H 2.460055 2.118202 3.076380 1.088507 0.000000 16 H 3.731384 2.118891 2.436454 1.086841 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881231 -0.445212 0.148773 2 1 0 1.896375 -1.536483 0.115940 3 6 0 2.998477 0.225208 -0.135002 4 1 0 3.923679 -0.284031 -0.391713 5 1 0 3.032167 1.313045 -0.117043 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.668160 1.269908 0.562277 8 1 0 0.244290 -0.160072 1.501649 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562277 12 6 0 -1.881231 0.445212 -0.148773 13 1 0 -1.896375 1.536483 -0.115940 14 6 0 -2.998477 -0.225208 0.135002 15 1 0 -3.032167 -1.313045 0.117043 16 1 0 -3.923679 0.284031 0.391713 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792277 1.3346641 1.3142554 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4827643643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000007 -0.000053 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710627 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019382 0.000005684 -0.000029623 2 1 -0.000008186 -0.000002977 0.000010369 3 6 -0.000013954 -0.000014689 -0.000008774 4 1 0.000008520 0.000006089 0.000004424 5 1 0.000002801 0.000004247 0.000004872 6 6 -0.000012980 0.000013182 0.000033826 7 1 0.000002201 -0.000005267 -0.000006170 8 1 -0.000006835 0.000000082 -0.000002606 9 6 0.000012980 -0.000013182 -0.000033826 10 1 0.000006835 -0.000000082 0.000002606 11 1 -0.000002201 0.000005267 0.000006170 12 6 -0.000019382 -0.000005684 0.000029623 13 1 0.000008186 0.000002977 -0.000010369 14 6 0.000013954 0.000014689 0.000008774 15 1 -0.000002801 -0.000004247 -0.000004872 16 1 -0.000008520 -0.000006089 -0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033826 RMS 0.000012493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014748 RMS 0.000006215 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.08D-07 DEPred=-7.17D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.91D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01766 Eigenvalues --- 0.03141 0.03198 0.03198 0.03344 0.04028 Eigenvalues --- 0.04033 0.04847 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12929 0.14613 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16097 0.21604 0.21944 Eigenvalues --- 0.22000 0.22049 0.27280 0.30132 0.31460 Eigenvalues --- 0.35054 0.35331 0.35415 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37858 Eigenvalues --- 0.62905 0.68106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.09333179D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90118 0.19914 -0.13206 0.02791 0.00383 Iteration 1 RMS(Cart)= 0.00008069 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.57D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R2 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R3 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R4 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R5 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R7 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R8 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R9 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R11 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A2 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A3 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A4 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A5 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A6 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A7 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A8 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A9 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A12 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A13 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A15 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A17 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A18 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A19 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A20 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A22 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D2 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D3 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D4 0.01225 0.00000 0.00000 0.00005 0.00004 0.01229 D5 3.08809 0.00000 -0.00020 0.00004 -0.00017 3.08792 D6 1.04763 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D7 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D8 -0.06702 0.00001 -0.00005 0.00008 0.00003 -0.06699 D9 -2.10748 0.00000 -0.00016 0.00006 -0.00010 -2.10758 D10 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D11 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D12 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D19 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D20 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D21 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D22 -1.04763 0.00001 0.00032 -0.00002 0.00030 -1.04733 D23 2.10748 0.00000 0.00016 -0.00006 0.00010 2.10758 D24 -3.08809 0.00000 0.00020 -0.00004 0.00017 -3.08792 D25 0.06702 -0.00001 0.00005 -0.00008 -0.00003 0.06699 D26 -0.01225 0.00000 0.00000 -0.00005 -0.00004 -0.01229 D27 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D28 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.502643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3335 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9768 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7191 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2997 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8653 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.659 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.4752 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.7472 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7727 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.6708 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6521 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.611 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.197 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.197 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.611 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6708 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7727 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7472 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7191 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2997 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9768 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.659 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4752 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.3789 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.904 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.5813 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.7016 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 176.9343 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 60.0245 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -60.6259 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -3.8402 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -120.75 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 118.5996 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.4509 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 57.4837 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 64.0654 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4837 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -64.0654 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4509 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6259 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5996 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.0245 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.75 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9343 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.8402 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7016 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5813 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.904 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881231 -0.445212 0.148773 2 1 0 1.896375 -1.536483 0.115940 3 6 0 2.998477 0.225208 -0.135002 4 1 0 3.923679 -0.284031 -0.391713 5 1 0 3.032167 1.313045 -0.117043 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.668160 1.269908 0.562277 8 1 0 0.244290 -0.160072 1.501649 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562277 12 6 0 -1.881231 0.445212 -0.148773 13 1 0 -1.896375 1.536483 -0.115940 14 6 0 -2.998477 -0.225208 0.135002 15 1 0 -3.032167 -1.313045 0.117043 16 1 0 -3.923679 0.284031 0.391713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091869 0.000000 3 C 1.333503 2.093121 0.000000 4 H 2.118891 2.436454 1.086841 0.000000 5 H 2.118202 3.076380 1.088507 1.849564 0.000000 6 C 1.504194 2.209125 2.521705 3.512004 2.790347 7 H 2.141066 3.095733 2.647258 3.731384 2.460055 8 H 2.142698 2.558141 3.226858 4.139818 3.544362 9 C 2.540582 2.873863 3.599864 4.485863 3.908454 10 H 2.758278 3.174483 3.519589 4.336029 3.739205 11 H 2.772203 2.666061 3.982733 4.699578 4.534567 12 C 3.877823 4.274049 4.884685 5.855578 4.989551 13 H 4.274049 4.886906 5.067483 6.104372 4.933605 14 C 4.884685 5.067483 6.019904 6.942416 6.228838 15 H 4.989551 4.933605 6.228838 7.049929 6.612662 16 H 5.855578 6.104372 6.942416 7.906800 7.049929 6 7 8 9 10 6 C 0.000000 7 H 1.097971 0.000000 8 H 1.099715 1.762648 0.000000 9 C 1.548161 2.177930 2.160909 0.000000 10 H 2.160909 2.514775 3.059575 1.099715 0.000000 11 H 2.177930 3.082375 2.514775 1.097971 1.762648 12 C 2.540582 2.772203 2.758278 1.504194 2.142698 13 H 2.873863 2.666061 3.174483 2.209125 2.558141 14 C 3.599864 3.982733 3.519589 2.521705 3.226858 15 H 3.908454 4.534567 3.739205 2.790347 3.544362 16 H 4.485863 4.699578 4.336029 3.512004 4.139818 11 12 13 14 15 11 H 0.000000 12 C 2.141066 0.000000 13 H 3.095733 1.091869 0.000000 14 C 2.647258 1.333503 2.093121 0.000000 15 H 2.460055 2.118202 3.076380 1.088507 0.000000 16 H 3.731384 2.118891 2.436454 1.086841 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881231 -0.445212 0.148773 2 1 0 1.896375 -1.536483 0.115940 3 6 0 2.998477 0.225208 -0.135002 4 1 0 3.923679 -0.284031 -0.391713 5 1 0 3.032167 1.313045 -0.117043 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.668160 1.269908 0.562277 8 1 0 0.244290 -0.160072 1.501649 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562277 12 6 0 -1.881231 0.445212 -0.148773 13 1 0 -1.896375 1.536483 -0.115940 14 6 0 -2.998477 -0.225208 0.135002 15 1 0 -3.032167 -1.313045 0.117043 16 1 0 -3.923679 0.284031 0.391713 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792277 1.3346641 1.3142554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770338 0.367101 0.685002 -0.024692 -0.035267 0.388351 2 H 0.367101 0.610171 -0.047491 -0.008205 0.006120 -0.056905 3 C 0.685002 -0.047491 5.007053 0.365374 0.368719 -0.032352 4 H -0.024692 -0.008205 0.365374 0.568448 -0.043779 0.004904 5 H -0.035267 0.006120 0.368719 -0.043779 0.574893 -0.012404 6 C 0.388351 -0.056905 -0.032352 0.004904 -0.012404 5.054554 7 H -0.037931 0.005400 -0.006769 0.000054 0.007085 0.367800 8 H -0.032401 -0.001955 0.000816 -0.000207 0.000154 0.363115 9 C -0.041024 -0.002109 -0.001591 -0.000103 0.000191 0.351914 10 H 0.000499 -0.000168 0.001649 -0.000051 0.000066 -0.043985 11 H -0.002063 0.004043 0.000083 0.000005 0.000020 -0.038444 12 C 0.003959 0.000030 -0.000045 0.000002 -0.000008 -0.041024 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 -0.002109 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 -0.001591 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.037931 -0.032401 -0.041024 0.000499 -0.002063 0.003959 2 H 0.005400 -0.001955 -0.002109 -0.000168 0.004043 0.000030 3 C -0.006769 0.000816 -0.001591 0.001649 0.000083 -0.000045 4 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 5 H 0.007085 0.000154 0.000191 0.000066 0.000020 -0.000008 6 C 0.367800 0.363115 0.351914 -0.043985 -0.038444 -0.041024 7 H 0.597679 -0.035500 -0.038444 -0.004588 0.005349 -0.002063 8 H -0.035500 0.596246 -0.043985 0.006297 -0.004588 0.000499 9 C -0.038444 -0.043985 5.054554 0.363115 0.367800 0.388351 10 H -0.004588 0.006297 0.363115 0.596246 -0.035500 -0.032401 11 H 0.005349 -0.004588 0.367800 -0.035500 0.597679 -0.037931 12 C -0.002063 0.000499 0.388351 -0.032401 -0.037931 4.770338 13 H 0.004043 -0.000168 -0.056905 -0.001955 0.005400 0.367101 14 C 0.000083 0.001649 -0.032352 0.000816 -0.006769 0.685002 15 H 0.000020 0.000066 -0.012404 0.000154 0.007085 -0.035267 16 H 0.000005 -0.000051 0.004904 -0.000207 0.000054 -0.024692 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002109 -0.001591 0.000191 -0.000103 7 H 0.004043 0.000083 0.000020 0.000005 8 H -0.000168 0.001649 0.000066 -0.000051 9 C -0.056905 -0.032352 -0.012404 0.004904 10 H -0.001955 0.000816 0.000154 -0.000207 11 H 0.005400 -0.006769 0.007085 0.000054 12 C 0.367101 0.685002 -0.035267 -0.024692 13 H 0.610171 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007053 0.368719 0.365374 15 H 0.006120 0.368719 0.574893 -0.043779 16 H -0.008205 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.041852 2 H 0.123961 3 C -0.340448 4 H 0.138250 5 H 0.134210 6 C -0.301914 7 H 0.137778 8 H 0.150014 9 C -0.301914 10 H 0.150014 11 H 0.137778 12 C -0.041852 13 H 0.123961 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082109 3 C -0.067987 6 C -0.014122 9 C -0.014122 12 C 0.082109 14 C -0.067987 Electronic spatial extent (au): = 926.3294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -35.7642 ZZ= -40.5724 XY= -0.0852 XZ= -1.1489 YZ= -0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4752 ZZ= -2.3330 XY= -0.0852 XZ= -1.1489 YZ= -0.1016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4854 YYYY= -100.1659 ZZZZ= -84.1703 XXXY= -8.2093 XXXZ= -27.8928 YYYX= -0.5444 YYYZ= -0.9708 ZZZX= 0.2431 ZZZY= -2.0619 XXYY= -187.2942 XXZZ= -215.8122 YYZZ= -33.3347 XXYZ= 1.7386 YYXZ= -0.3391 ZZXY= -0.8992 N-N= 2.114827643643D+02 E-N=-9.649320729891D+02 KE= 2.322230576724D+02 Symmetry AG KE= 1.176806071089D+02 Symmetry AU KE= 1.145424505635D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H10|AL1913|12-Oc t-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,1.8812309398,-0.4452123692,0.148772765| H,1.8963754582,-1.5364829096,0.1159399027|C,2.9984772578,0.2252078456, -0.1350015515|H,3.9236792442,-0.2840307241,-0.3917125031|H,3.032167431 1,1.3130449468,-0.1170430446|C,0.5595428987,0.1788727097,0.5040998076| H,0.6681595999,1.2699077479,0.5622774928|H,0.2442895839,-0.1600719739, 1.5016491289|C,-0.5595429,-0.1788727102,-0.5040998097|H,-0.2442895852, 0.1600719735,-1.5016491311|H,-0.6681596013,-1.2699077484,-0.562277495| C,-1.8812309411,0.4452123688,-0.1487727671|H,-1.8963754595,1.536482909 2,-0.1159399049|C,-2.9984772591,-0.2252078461,0.1350015494|H,-3.032167 4324,-1.3130449472,0.1170430424|H,-3.9236792455,0.2840307236,0.3917125 009||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.591e-0 09|RMSF=1.249e-005|Dipole=0.,0.,0.|Quadrupole=-0.105689,1.8402535,-1.7 345645,-0.063341,-0.8541624,-0.0755151|PG=CI [X(C6H10)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:13:51 2015.